Search for dissertations about: "MD simulations"

Showing result 16 - 20 of 141 swedish dissertations containing the words MD simulations.

  2. 16. Molecular dynamics simulations of intermolecular mechanisms in nuclear spin relaxation

    Author : Michael Odelius; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Atomfysik; Molekylfysik; Fysikalisk kemi;

    Abstract : .... READ MORE

  4. 17. Computer Simulations of Membrane–Sugar Interactions

    Author : Jon Kapla; Arnold Maliniak; Alexander Lyubartsev; Ilpo Vattulainen; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular simulations; Molecular dynamics; Lipid bilayers; Carbohydrates; Biological membranes; Trehalose; Glycolipids; Membrane—sugar interactions; fysikalisk kemi; Physical Chemistry;

    Abstract : Carbohydrate molecules are essential parts of living cells. They are used as energy storage and signal substances, and they can be found incorporated in the cell membranes as attachments to glycoproteins and glycolipids, but also as free molecules. READ MORE

  5. 18. Swelling and Microstructure of Nanoplatelet Systems

    Author : Axel Thuresson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Nanoplatelets; Model clay system; Coarse grained models; Statistical mechanics; MC simulations; MD simulations; SAXS; Cryo-TEM; Laponite; Montmorillonite; Swelling; Tactoid;

    Abstract : Many clay minerals consist of charged nanoplatelets that swell in an aqueous solution. The swelling and the microstructure depend on the type of clay mineral but are also dependent on, for example, the ionic composition and the temperature of the solution. READ MORE

  6. 19. Small and Large, Charged Molecules in Solution and at Interfaces

    Author : Giulio Tesei; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; molecular modeling; MD simulations; statistical mechanics; SAXS; QCM-D; Hofmeister series; amyloid fibril; lipid bilayer; cell-penetrating peptide; molekylär modellering; MD simuleringar; MC simuleringar; statistisk mekanik; SAXS; QCM-D; amyloidfibriller; cellmembran; cellpenetrerande peptider;

    Abstract : The influence of small and large, charged molecules on the properties of aqueous interfaces has important implications in chemistry, biology, and medicine. For example, at the surface of marine aerosols, the presence of halide anions and tropospheric gases gives way to multiphase chemical reactions affecting climate and air quality. READ MORE

  7. 20. Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments

    Author : Marco Polimeni; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular modelling; Protein Solutions; Bio-inorganic Interfaces; Coarse-Grained Models; All-Atom Models; MC simulations; MD simulations; Light Scattering LS ; Small-angle X-ray scattering SAXS ;

    Abstract : Nowadays, interactions of proteins in salt solutions and at the interface with inorganic surfaces are widely investigated as their understanding has numerous applications in medical, pharmaceutical, and biotechnological industries. However, studying these interactions is a complex task that requires appropriate strategies. READ MORE